3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide

C29H28FN3O3 — CID 137443616

IUPAC3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
SMILESCOc1cc(F)cc(-c2cnc3ccc(-c4cccc(O)c4)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H28FN3O3/c1-33(17-22-6-4-10-31-22)29(35)28-25-14-19(18-5-3-7-23(34)12-18)8-9-27(25)32-16-26(28)20-11-21(30)15-24(13-20)36-2/h3,5,7-9,11-16,22,31,34H,4,6,10,17H2,1-2H3/t22-/m0/s1
InChIKeyXIXIEUGODOUXMX-QFIPXVFZSA-N
MW485.56 g/mol
LogP5.25
Rot. Bonds6

About 3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide

3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (PubChem CID 137443616) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
PubChem CID137443616
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
SMILESCOc1cc(F)cc(-c2cnc3ccc(-c4cccc(O)c4)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H28FN3O3/c1-33(17-22-6-4-10-31-22)29(35)28-25-14-19(18-5-3-7-23(34)12-18)8-9-27(25)32-16-26(28)20-11-21(30)15-24(13-20)36-2/h3,5,7-9,11-16,22,31,34H,4,6,10,17H2,1-2H3/t22-/m0/s1
InChIKeyXIXIEUGODOUXMX-QFIPXVFZSA-N
XLogP5.25
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-(morpholin-3-ylmethyl)quinoline-4-carboxamide
CID 137443326
3-(3-fluoro-5-methylphenyl)-N-methyl-6-pyrimidin-5-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443615
3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443369
3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443725
6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443335
methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate
CID 137443744
N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide
CID 137443582
N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide
CID 137443613
2,4,6-trifluoro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607688
2-fluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607793
3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one
CID 140762369
2-bromo-6-fluoro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607384

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The IUPAC name of 3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (CID 137443616) is 3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is COc1cc(F)cc(-c2cnc3ccc(-c4cccc(O)c4)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The InChIKey is XIXIEUGODOUXMX-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-33(17-22-6-4-10-31-22)29(35)28-25-14-19(18-5-3-7-23(34)12-18)8-9-27(25)32-16-26(28)20-11-21(30)15-24(13-20)36-2/h3,5,7-9,11-16,22,31,34H,4,6,10,17H2,1-2H3/t22-/m0/s1.
What are the key properties of 3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide has a molecular weight of 485.56 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 137443616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).